First-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide

Xinyuan Zhao, David Vanderbilt

Research output: Contribution to journalArticle

548 Citations (Scopus)

Abstract

Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The structures of low-pressure HfO2 polymorphs are carefully studied with both the local-density approximation (LDA) and the generalized gradient approximation. The fully relaxed structures obtained with either exchange-correlation scheme agree reasonably well with experiment, although LDA yields better overall agreement. After calculating the Born effective charge tensors and the force-constant matrices by finite-difference methods, the lattice dielectric susceptibility tensors for the three HfO2 phases are computed by decomposing the tensors into the contributions from individual infrared-active phonon modes.

Original languageEnglish (US)
Article number233106
Pages (from-to)2331061-2331064
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number23
DOIs
StatePublished - Jun 15 2002

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Hafnium oxides
hafnium oxides
Crystal lattices
Dielectric properties
Tensors
dielectric properties
Local density approximation
tensors
low pressure
approximation
Polymorphism
Finite difference method
pseudopotentials
Density functional theory
plane waves
density functional theory
Crystalline materials
Infrared radiation
magnetic permeability
gradients

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The structures of low-pressure HfO2 polymorphs are carefully studied with both the local-density approximation (LDA) and the generalized gradient approximation. The fully relaxed structures obtained with either exchange-correlation scheme agree reasonably well with experiment, although LDA yields better overall agreement. After calculating the Born effective charge tensors and the force-constant matrices by finite-difference methods, the lattice dielectric susceptibility tensors for the three HfO2 phases are computed by decomposing the tensors into the contributions from individual infrared-active phonon modes.",
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First-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide. / Zhao, Xinyuan; Vanderbilt, David.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 23, 233106, 15.06.2002, p. 2331061-2331064.

Research output: Contribution to journalArticle

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